N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]-N',N'-dimethylethane-1,2-diamine

C21H36N2O — CID 7641114

IUPACN-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNCC[C@H](Cc1ccccc1)[C@H]1CCOC(C)(C)C1
InChIInChI=1S/C21H36N2O/c1-21(2)17-20(11-15-24-21)19(10-12-22-13-14-23(3)4)16-18-8-6-5-7-9-18/h5-9,19-20,22H,10-17H2,1-4H3/t19-,20+/m1/s1
InChIKeyKRSFVMWBUGYVDM-UXHICEINSA-N
MW332.53 g/mol
LogP3.59
Rot. Bonds9

About N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]-N',N'-dimethylethane-1,2-diamine

N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 7641114) has the molecular formula C21H36N2O and a molecular weight of 332.53 g/mol. Its IUPAC name is N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]-N',N'-dimethylethane-1,2-diamine
PubChem CID7641114
Molecular FormulaC21H36N2O
Molecular Weight332.53 g/mol
Exact Mass332.28
IUPAC NameN-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]-N',N'-dimethylethane-1,2-diamine
SMILESCN(C)CCNCC[C@H](Cc1ccccc1)[C@H]1CCOC(C)(C)C1
InChIInChI=1S/C21H36N2O/c1-21(2)17-20(11-15-24-21)19(10-12-22-13-14-23(3)4)16-18-8-6-5-7-9-18/h5-9,19-20,22H,10-17H2,1-4H3/t19-,20+/m1/s1
InChIKeyKRSFVMWBUGYVDM-UXHICEINSA-N
XLogP3.59
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.53
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]-N',N'-dimethylethane-1,2-diamine with MolForge

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Related Compounds

N-[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-N',N'-dimethylethane-1,2-diamine
CID 7640934
N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]thiophene-2-carboxamide
CID 1427142
[4-(dimethylamino)phenyl]methyl-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]azanium
CID 7069263
4-[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]iminomethyl]-N,N-dimethylaniline
CID 7658688
4-[[[4-(3,4-dichlorophenyl)-3-(2,2-dimethyloxan-4-yl)butyl]amino]methyl]-N,N-dimethylaniline
CID 23568989
(3R)-4-(2-chlorophenyl)-3-[(4S)-2,2-dimethyloxan-4-yl]-N-(pyridin-3-ylmethyl)butan-1-amine
CID 40634731
4-[[[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline
CID 7110204
(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-6-methyl-N-[(E)-3-phenylprop-2-enyl]heptan-1-amine
CID 7094770
(3S)-N-benzyl-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propan-1-amine
CID 7078963
(3R)-N-benzyl-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propan-1-amine
CID 7078961
(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-N-[(4-fluorophenyl)methyl]-6-methylheptan-1-amine
CID 7582478
N-[(4-methylphenyl)methyl]-3-(oxan-4-yl)-4-phenylbutan-1-amine
CID 23568990

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]-N',N'-dimethylethane-1,2-diamine (CID 7641114) is N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNCC[C@H](Cc1ccccc1)[C@H]1CCOC(C)(C)C1.
What is the InChIKey of N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is KRSFVMWBUGYVDM-UXHICEINSA-N. The full InChI is InChI=1S/C21H36N2O/c1-21(2)17-20(11-15-24-21)19(10-12-22-13-14-23(3)4)16-18-8-6-5-7-9-18/h5-9,19-20,22H,10-17H2,1-4H3/t19-,20+/m1/s1.
What are the key properties of N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]-N',N'-dimethylethane-1,2-diamine?
N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 332.53 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-4-phenylbutyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 7641114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).